#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/31/2013154.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2013154 loop_ _publ_author_name 'Fahmy, Hesham' 'Zjawiony, Jordan K.' 'Khalifa, Sherief' 'Fronczek, Frank R.' _publ_section_title ; A semi-synthetic analog of the cembranoid sarcophine ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o85 _journal_page_last o87 _journal_volume 59 _journal_year 2003 _chemical_formula_moiety 'C20 H32 O4' _chemical_formula_sum 'C20 H32 O4' _chemical_formula_weight 336.46 _chemical_name_common 'sarcophine 13' _chemical_name_systematic ; 2(R)-[(1E,3E,7S,8S,11E,13R)-13-hydroxy-4,8,12-trimethyl- 7,8-epoxycyclotetradeca-1,3,11-trien-1-yl]propane-1,2-diol ; _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 91.315(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 5.858(2) _cell_length_b 8.232(2) _cell_length_c 19.241(6) _cell_measurement_reflns_used 2443 _cell_measurement_temperature 100 _cell_measurement_theta_max 30.0 _cell_measurement_theta_min 2.5 _cell_volume 927.6(5) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor 1997)' _computing_data_collection 'COLLECT (Nonius, 2000)' _computing_data_reduction 'HKL DENZO (Otwinowski & Minor 1997) and SCALEPACK' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare, et al., 1999)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device 'Nonius KappaCCD area-detector (with Oxford Cryostream cooler)' _diffrn_measurement_method '\w scans with \k offsets' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_av_sigmaI/netI 0.038 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 8313 _diffrn_reflns_theta_full 30.0 _diffrn_reflns_theta_max 30.0 _diffrn_reflns_theta_min 3.2 _diffrn_standards_decay_% <2 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.082 _exptl_absorpt_correction_type none _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.205 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 368 _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.22 _refine_diff_density_min -0.21 _refine_ls_abs_structure_details 'not determined; Friedel pairs averaged' _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 230 _refine_ls_number_reflns 2875 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.042 _refine_ls_R_factor_gt 0.036 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.2001P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.085 _refine_ls_wR_factor_ref 0.089 _reflns_number_gt 2647 _reflns_number_total 2875 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file ga1004.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2013154 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 0.1484(2) 1.16959(16) 0.46428(7) 0.0216(3) Uani d . 1 . . O H10 0.107(4) 1.127(4) 0.5039(13) 0.032 Uiso d . 1 . . H O2 0.4888(2) 1.04091(18) 0.38159(7) 0.0277(3) Uani d . 1 . . O H20 0.501(4) 1.105(4) 0.4158(14) 0.042 Uiso d . 1 . . H O3 0.4902(2) 0.21273(16) 0.08076(7) 0.0222(3) Uani d . 1 . . O O4 0.0500(2) 0.49855(16) 0.42867(7) 0.0232(3) Uani d . 1 . . O H40 0.081(4) 0.409(4) 0.4366(14) 0.035 Uiso d . 1 . . H C1 0.2426(3) 0.8281(2) 0.33828(8) 0.0164(3) Uani d . 1 . . C C2 0.3698(3) 0.8305(2) 0.28077(9) 0.0178(3) Uani d . 1 . . C H2 0.5034 0.8960 0.2818 0.021 Uiso calc R 1 . . H C3 0.3179(3) 0.7407(2) 0.21742(9) 0.0178(3) Uani d . 1 . . C H3 0.1845 0.6751 0.2172 0.021 Uiso calc R 1 . . H C4 0.4400(3) 0.7410(2) 0.15896(9) 0.0179(3) Uani d . 1 . . C C5 0.3452(3) 0.6643(2) 0.09330(9) 0.0207(3) Uani d . 1 . . C H5A 0.3434 0.7474 0.0561 0.025 Uiso calc R 1 . . H H5B 0.1848 0.6328 0.1012 0.025 Uiso calc R 1 . . H C6 0.4730(3) 0.5147(2) 0.06692(9) 0.0225(4) Uani d . 1 . . C H6A 0.4165 0.4884 0.0194 0.027 Uiso calc R 1 . . H H6B 0.6376 0.5407 0.0643 0.027 Uiso calc R 1 . . H C7 0.4439(3) 0.3682(2) 0.11278(9) 0.0193(3) Uani d . 1 . . C H7 0.5050 0.3807 0.1614 0.023 Uiso calc R 1 . . H C8 0.2604(3) 0.2469(2) 0.10389(9) 0.0188(3) Uani d . 1 . . C C9 0.1944(3) 0.1413(2) 0.16450(9) 0.0202(3) Uani d . 1 . . C H9A 0.3331 0.1198 0.1934 0.024 Uiso calc R 1 . . H H9B 0.1397 0.0356 0.1460 0.024 Uiso calc R 1 . . H C10 0.0102(3) 0.2110(2) 0.21152(9) 0.0213(3) Uani d . 1 . . C H10A -0.1105 0.2623 0.1821 0.026 Uiso calc R 1 . . H H10B -0.0607 0.1209 0.2374 0.026 Uiso calc R 1 . . H C11 0.1021(3) 0.3347(2) 0.26265(8) 0.0176(3) Uani d . 1 . . C H11 0.2620 0.3538 0.2625 0.021 Uiso calc R 1 . . H C12 -0.0174(3) 0.4200(2) 0.30802(8) 0.0161(3) Uani d . 1 . . C C13 0.1040(3) 0.5352(2) 0.35744(8) 0.0159(3) Uani d . 1 . . C H13 0.2724 0.5229 0.3518 0.019 Uiso calc R 1 . . H C14 0.0387(3) 0.7159(2) 0.34457(8) 0.0166(3) Uani d . 1 . . C H14A -0.0557 0.7231 0.3013 0.020 Uiso calc R 1 . . H H14B -0.0557 0.7539 0.3834 0.020 Uiso calc R 1 . . H C15 0.2993(3) 0.9387(2) 0.39965(9) 0.0174(3) Uani d . 1 . . C C16 0.0945(3) 1.0506(2) 0.41186(9) 0.0196(3) Uani d . 1 . . C H16A 0.0511 1.1062 0.3679 0.023 Uiso calc R 1 . . H H16B -0.0374 0.9849 0.4265 0.023 Uiso calc R 1 . . H C17 0.3673(3) 0.8410(2) 0.46431(9) 0.0234(4) Uani d . 1 . . C H17A 0.5037 0.7764 0.4549 0.035 Uiso calc R 1 . . H H17B 0.2418 0.7685 0.4766 0.035 Uiso calc R 1 . . H H17C 0.4002 0.9154 0.5030 0.035 Uiso calc R 1 . . H C18 0.6652(3) 0.8263(3) 0.15228(10) 0.0242(4) Uani d . 1 . . C H18A 0.6443 0.9244 0.1239 0.036 Uiso calc R 1 . . H H18B 0.7740 0.7537 0.1300 0.036 Uiso calc R 1 . . H H18C 0.7243 0.8566 0.1986 0.036 Uiso calc R 1 . . H C19 0.0816(3) 0.2589(3) 0.04604(10) 0.0264(4) Uani d . 1 . . C H19A 0.1381 0.3289 0.0090 0.040 Uiso calc R 1 . . H H19B -0.0589 0.3053 0.0644 0.040 Uiso calc R 1 . . H H19C 0.0498 0.1503 0.0273 0.040 Uiso calc R 1 . . H C20 -0.2726(3) 0.4094(3) 0.31326(10) 0.0249(4) Uani d . 1 . . C H20A -0.3441 0.4950 0.2849 0.037 Uiso calc R 1 . . H H20B -0.3154 0.4232 0.3619 0.037 Uiso calc R 1 . . H H20C -0.3249 0.3030 0.2965 0.037 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0304(6) 0.0163(6) 0.0183(6) -0.0022(5) 0.0031(5) -0.0026(5) O2 0.0275(6) 0.0277(7) 0.0281(7) -0.0116(6) 0.0086(5) -0.0081(6) O3 0.0232(6) 0.0194(6) 0.0243(6) 0.0033(5) 0.0056(5) -0.0034(5) O4 0.0397(7) 0.0151(6) 0.0148(6) 0.0024(6) 0.0044(5) 0.0008(5) C1 0.0190(7) 0.0134(7) 0.0168(7) 0.0014(6) 0.0015(6) 0.0006(6) C2 0.0198(7) 0.0143(7) 0.0194(8) -0.0003(6) 0.0020(6) 0.0011(6) C3 0.0216(7) 0.0133(7) 0.0185(7) -0.0006(6) 0.0030(6) 0.0020(6) C4 0.0222(7) 0.0134(7) 0.0182(8) 0.0025(6) 0.0027(6) 0.0016(6) C5 0.0263(8) 0.0198(8) 0.0163(7) 0.0013(7) 0.0025(6) 0.0009(6) C6 0.0298(9) 0.0195(8) 0.0186(8) -0.0001(7) 0.0078(6) -0.0016(6) C7 0.0227(7) 0.0179(8) 0.0175(8) 0.0025(7) 0.0025(6) -0.0011(6) C8 0.0209(7) 0.0184(8) 0.0173(7) 0.0019(6) 0.0024(6) -0.0030(6) C9 0.0271(8) 0.0152(7) 0.0183(8) -0.0003(7) 0.0021(6) -0.0017(6) C10 0.0232(7) 0.0220(8) 0.0189(8) -0.0055(7) 0.0039(6) -0.0049(7) C11 0.0186(7) 0.0168(7) 0.0176(7) -0.0019(6) 0.0018(6) -0.0001(6) C12 0.0169(7) 0.0152(7) 0.0163(7) -0.0005(6) 0.0019(5) 0.0017(6) C13 0.0188(7) 0.0149(7) 0.0142(7) 0.0002(6) 0.0028(5) 0.0009(6) C14 0.0183(7) 0.0140(7) 0.0175(7) 0.0005(6) 0.0030(6) 0.0006(6) C15 0.0179(7) 0.0168(8) 0.0177(7) -0.0018(6) 0.0023(6) -0.0007(6) C16 0.0262(8) 0.0149(7) 0.0175(7) 0.0014(7) -0.0004(6) -0.0014(6) C17 0.0243(8) 0.0246(9) 0.0210(8) 0.0030(7) -0.0027(6) 0.0002(7) C18 0.0253(8) 0.0261(9) 0.0215(8) -0.0014(8) 0.0080(6) -0.0003(7) C19 0.0267(8) 0.0326(10) 0.0198(8) -0.0014(8) -0.0014(7) -0.0008(8) C20 0.0194(8) 0.0263(9) 0.0291(9) -0.0020(7) 0.0043(7) -0.0047(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C16 . 1.436(2) y O1 H10 . 0.88(3) ? O2 C15 . 1.442(2) y O2 H20 . 0.85(3) ? O3 C7 . 1.449(2) y O3 C8 . 1.455(2) y O4 C13 . 1.446(2) y O4 H40 . 0.77(3) ? C1 C2 . 1.348(2) y C1 C14 . 1.517(2) ? C1 C15 . 1.522(2) ? C2 C3 . 1.452(2) y C2 H2 . 0.9500 ? C3 C4 . 1.347(2) y C3 H3 . 0.9500 ? C4 C18 . 1.503(2) ? C4 C5 . 1.507(2) ? C5 C6 . 1.534(3) ? C5 H5A . 0.9900 ? C5 H5B . 0.9900 ? C6 C7 . 1.506(3) ? C6 H6A . 0.9900 ? C6 H6B . 0.9900 ? C7 C8 . 1.474(2) y C7 H7 . 1.0000 ? C8 C9 . 1.512(2) ? C8 C19 . 1.514(2) ? C9 C10 . 1.535(2) ? C9 H9A . 0.9900 ? C9 H9B . 0.9900 ? C10 C11 . 1.506(2) ? C10 H10A . 0.9900 ? C10 H10B . 0.9900 ? C11 C12 . 1.332(2) y C11 H11 . 0.9500 ? C12 C20 . 1.503(2) ? C12 C13 . 1.509(2) ? C13 C14 . 1.554(2) ? C13 H13 . 1.0000 ? C14 H14A . 0.9900 ? C14 H14B . 0.9900 ? C15 C17 . 1.527(2) ? C15 C16 . 1.535(2) ? C16 H16A . 0.9900 ? C16 H16B . 0.9900 ? C17 H17A . 0.9800 ? C17 H17B . 0.9800 ? C17 H17C . 0.9800 ? C18 H18A . 0.9800 ? C18 H18B . 0.9800 ? C18 H18C . 0.9800 ? C19 H19A . 0.9800 ? C19 H19B . 0.9800 ? C19 H19C . 0.9800 ? C20 H20A . 0.9800 ? C20 H20B . 0.9800 ? C20 H20C . 0.9800 ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C16 O1 H10 106.3(18) ? C15 O2 H20 103.2(19) ? C7 O3 C8 61.03(11) y C13 O4 H40 109(2) ? C2 C1 C14 121.70(15) ? C2 C1 C15 120.87(15) ? C14 C1 C15 117.42(13) ? C1 C2 C3 124.93(16) ? C1 C2 H2 117.5 ? C3 C2 H2 117.5 ? C4 C3 C2 126.54(15) ? C4 C3 H3 116.7 ? C2 C3 H3 116.7 ? C3 C4 C18 123.81(16) ? C3 C4 C5 120.45(15) ? C18 C4 C5 115.58(14) ? C4 C5 C6 116.15(15) ? C4 C5 H5A 108.2 ? C6 C5 H5A 108.2 ? C4 C5 H5B 108.2 ? C6 C5 H5B 108.2 ? H5A C5 H5B 107.4 ? C7 C6 C5 112.72(14) ? C7 C6 H6A 109.0 ? C5 C6 H6A 109.0 ? C7 C6 H6B 109.0 ? C5 C6 H6B 109.0 ? H6A C6 H6B 107.8 ? O3 C7 C8 59.69(11) ? O3 C7 C6 115.67(14) ? C8 C7 C6 124.50(16) ? O3 C7 H7 115.0 ? C8 C7 H7 115.0 ? C6 C7 H7 115.0 ? O3 C8 C7 59.28(10) ? O3 C8 C9 112.32(14) ? C7 C8 C9 119.92(15) ? O3 C8 C19 114.65(14) ? C7 C8 C19 122.09(16) ? C9 C8 C19 114.81(15) ? C8 C9 C10 115.79(15) ? C8 C9 H9A 108.3 ? C10 C9 H9A 108.3 ? C8 C9 H9B 108.3 ? C10 C9 H9B 108.3 ? H9A C9 H9B 107.4 ? C11 C10 C9 113.10(14) ? C11 C10 H10A 109.0 ? C9 C10 H10A 109.0 ? C11 C10 H10B 109.0 ? C9 C10 H10B 109.0 ? H10A C10 H10B 107.8 ? C12 C11 C10 126.82(15) ? C12 C11 H11 116.6 ? C10 C11 H11 116.6 ? C11 C12 C20 123.48(16) ? C11 C12 C13 119.81(14) ? C20 C12 C13 116.71(14) ? O4 C13 C12 110.85(13) ? O4 C13 C14 107.00(13) ? C12 C13 C14 112.95(13) ? O4 C13 H13 108.6 ? C12 C13 H13 108.6 ? C14 C13 H13 108.6 ? C1 C14 C13 113.82(13) ? C1 C14 H14A 108.8 ? C13 C14 H14A 108.8 ? C1 C14 H14B 108.8 ? C13 C14 H14B 108.8 ? H14A C14 H14B 107.7 ? O2 C15 C1 108.52(13) ? O2 C15 C17 108.41(14) ? C1 C15 C17 111.45(14) ? O2 C15 C16 107.15(14) ? C1 C15 C16 108.70(13) ? C17 C15 C16 112.44(14) ? O1 C16 C15 110.92(14) ? O1 C16 H16A 109.5 ? C15 C16 H16A 109.5 ? O1 C16 H16B 109.5 ? C15 C16 H16B 109.5 ? H16A C16 H16B 108.0 ? C15 C17 H17A 109.5 ? C15 C17 H17B 109.5 ? H17A C17 H17B 109.5 ? C15 C17 H17C 109.5 ? H17A C17 H17C 109.5 ? H17B C17 H17C 109.5 ? C4 C18 H18A 109.5 ? C4 C18 H18B 109.5 ? H18A C18 H18B 109.5 ? C4 C18 H18C 109.5 ? H18A C18 H18C 109.5 ? H18B C18 H18C 109.5 ? C8 C19 H19A 109.5 ? C8 C19 H19B 109.5 ? H19A C19 H19B 109.5 ? C8 C19 H19C 109.5 ? H19A C19 H19C 109.5 ? H19B C19 H19C 109.5 ? C12 C20 H20A 109.5 ? C12 C20 H20B 109.5 ? H20A C20 H20B 109.5 ? C12 C20 H20C 109.5 ? H20A C20 H20C 109.5 ? H20B C20 H20C 109.5 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O1 H10 O4 2_556 0.88(3) 1.92(3) 2.772(2) 162(2) O2 H20 O1 . 0.85(3) 2.35(3) 2.788(2) 113(2) O4 H40 O1 1_545 0.77(3) 2.08(3) 2.849(2) 176(3) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag C14 C1 C2 C3 5.8(3) y C15 C1 C2 C3 -174.27(16) ? C1 C2 C3 C4 179.55(18) y C2 C3 C4 C18 5.3(3) ? C2 C3 C4 C5 -169.72(16) y C3 C4 C5 C6 -114.76(18) y C18 C4 C5 C6 69.8(2) ? C4 C5 C6 C7 70.2(2) y C8 O3 C7 C6 -116.54(17) ? C5 C6 C7 O3 159.82(14) ? C5 C6 C7 C8 90.3(2) y C7 O3 C8 C9 -112.53(16) ? C7 O3 C8 C19 114.04(18) ? C6 C7 C8 O3 101.96(17) ? O3 C7 C8 C9 99.66(16) ? C6 C7 C8 C9 -158.39(16) y O3 C7 C8 C19 -101.55(17) ? C6 C7 C8 C19 0.4(3) ? O3 C8 C9 C10 155.00(14) ? C7 C8 C9 C10 88.63(19) y C19 C8 C9 C10 -71.6(2) ? C8 C9 C10 C11 -79.6(2) y C9 C10 C11 C12 177.26(17) ? C10 C11 C12 C20 -2.4(3) ? C10 C11 C12 C13 177.84(16) y C11 C12 C13 O4 -124.92(17) ? C20 C12 C13 O4 55.3(2) ? C11 C12 C13 C14 115.01(17) y C20 C12 C13 C14 -64.79(19) ? C2 C1 C14 C13 74.7(2) y C15 C1 C14 C13 -105.30(16) ? O4 C13 C14 C1 108.29(15) ? C12 C13 C14 C1 -129.46(14) y C2 C1 C15 O2 3.3(2) y C14 C1 C15 O2 -176.73(14) ? C2 C1 C15 C17 -116.01(17) ? C14 C1 C15 C17 63.96(18) ? C2 C1 C15 C16 119.52(17) ? C14 C1 C15 C16 -60.51(18) ? O2 C15 C16 O1 -56.53(17) y C1 C15 C16 O1 -173.63(13) ? C17 C15 C16 O1 62.49(19) ? _cod_database_fobs_code 2013154 _journal_paper_doi 10.1107/S0108270103001288